Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 109 for “"Physics, Molecular"”.
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Multiscale Modeling of Genome Organization: Bridging Polymer Physics, Molecular Dynamics, and AI
… implications. We introduce data-driven, physics-based, and generative artificial intelligence modeling approaches, highlighting the need for interpretable and efficient models capable of capturing the structural diversity of the nucleus across individual cells. In Chapter 2, we present …
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Urban physics : molecular approach to city texture analysis for controlling Urban Heat Island
… we show that with appositeness of statistical physics, we are able to quantify prevailing patterns in cities to a set of few design parameters, which are directly related to UHI. Furthermore, we demonstrate that UHI has the potential to reduce energy bill and depress greenhouse gas emissions …
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The Electronic Excited States of Green Fluorescent Protein Chromophore Models
We explore the properties of quantum chemical approximations to the excited states of model chromophores of the green fluorescent protein of A. victoria. We calculate several low-lying states by several methods of quantum chemical calculation, including state-averaged complete active space SCF …
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Structural Basis of the Tensile Strength of Protein Complexes Mediating Cell Adhesion
… adhesion molecules undergoing forced detachment. Molecular-forces measurements combined with Steered Molecular Dynamic (SMD) simulations were used to investigate the mechanical response of the CD2 C58 and hemophilic C-cadherin bonds. The CD2-CD58 adhesive complex, important for the adaptive immune …
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Exploring Novel Techniques for the Single Molecule Toolkit: Vesicle Encapsulation and Immobilization
Tracking asynchronous time evolution of single biological molecules provides unique insights into detailed reaction kinetics and pathways. Such measurements are frequently made on macromolecules that are tethered on a glass surface. However, there have been reports of variability of surface …
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Carbon-13 NMR Relaxation Study of Motional Dynamics in Complex Liquids
… of the NMR relaxation data in terms of the molecular motion of these molecules, which have flexible side chains attached to a relatively rigid framework composed of phenyl ring and conjugated ester groups. The temperature and pressure dependencies of the relaxation behavior were successfully …
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Computational and Experimental Studies of Coherence and Energy Flow in Microscopic and Mesoscopic Systems
The dynamics of STM based hydrogen desorption at silicon surfaces is another process in which an open systems approach is appropriate. Therefore, we adopt a master equation model previously applied to this problem, and propose resonant IR overtone excitation of the surface Si-H vibration as a …
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First Principles Studies of Cis-Trans Photoisomerization Dynamics and Excited States in Ethylene, Stilbene, Azobenzene and TATB
In principle, the energy required for electronic excitation may also arise from collisions with one or more nearby molecules. One might suggest an importance of electronic excitation in chemical processes at high temperatures and pressures, such as detonation. This possibility was tested in solid …
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Study of Wavepacket Dynamics in Rubidium Vapor by Means of Time-Frequency Analysis
… dynamics suggest that not only atomic but also molecular ( Rb*2 ) wavepackets are generated, and that the temporal history of the amplitude of the quantum beats reflects the production of the excited atomic fragments of Rb*2 dissociation. More precisely, changes in the Rb excited state number …
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Adaptive Spectrally Localized Three-Dimensional Schroedinger Poisson Solver
The number of iterations required is not dependent on the size of the grid. This method is O(kN), where k is the number of eigenvalues desired and N is the number of grid points. Any subset of the eigenvalue spectrum can be found without the need to find eigenvalues outside of that range.
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Quantum Physics of Photosynthetic Light -Harvesting
… has been studied by means of a combined molecular dynamics/quantum chemistry approach. The results indicate a significant loss of coherence due to thermal effects. Excitation transfer between carotenoids and chlorophylls has been investigated in two light-harvesting complexes; LH-II of …
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Molecular Dynamics Simulations and Cross-Link Analysis of the Rotary Molecular Motor F(o) of ATP Synthase
… rotation of a c10 ring in a membrane. Using molecular dynamics (MD) simulations, I was able to identify a proton pathway formed as two half proton channels in F o, i.e., a proton entrance channel and a proton exit channel. This is in good agreement with experiment. Furthermore, based on the …
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Life Under Tension: Computational Studies of Proteins Involved in Mechanotransduction
… and computer modeling. In this thesis, molecular dynamics simulations have been used to study proteins that transform forces into biochemical signals (mechanotransduction). The first protein studied is the mechanosensitive channel of small conductance MscS. This membrane channel has been …
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Coherent Control of Molecules for Quantum Computation
… procedure are tested to demonstrate how intramolecular vibrational relaxation (IVR) may be slowed in the ground state vibrational energy levels of gas phase thiophosgene.
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Experimental Investigation of Ultrafast Hydration Structure and Dynamics at Sub-Angstrom Lengthscales
… observed density fluctuations to the underlying molecular motions. The response function is used to image the dynamical hydration structure around dynamical point charge distributions. It is shown that the direct application of linear response theory to extended sources is unable to reconstruct …
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Theory of Inelastic Atomic and Molecular Collisions
Made available in DSpace on 2015-05-13T15:17:44Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 7726627.PDF: 3520126 bytes, checksum: fa71794c82f7418dee99ff8371f40f2e (MD5) Previous issue date: 1977
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Semiclassical Studies in Molecular Dynamics
Made available in DSpace on 2015-05-13T15:17:44Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 7820981.PDF: 3091673 bytes, checksum: 220d14788ce00cf9457a586cfcad7c09 (MD5) Previous issue date: 1978
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The Influence of Pressure on The Low-Temperature Kinetics of Myoglobin
The recombination of carbon monoxide and dioxygen to horse and sperm whale myoglobin at low temperatures (60 - 160K) was studied using high pressure flash photolysis techniques. By comparing the pressure dependence when the system is first frozen and then pressurized with the pressure dependence …
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Moessbauer Studies of Photosynthetic Reaction Centers From Rhodopseudomonas Sphaeroides R-26
Zero field Mossbauer measurements on ('57)Fe-enriched reaction centers (RCs) differing in ubiquinone content, detergent, oxidation state, or the presence of o-phenanthroline all show a single quadrupole doublet of similar splitting (DELTA)E(,Q), center shift (delta), and temperature dependence. The …
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Dynamics of Dissociative Chemisorption: Methane on Tungsten Single Crystal Surfaces
Chemisorption of simple molecular gases on clean metal surfaces is usually rapid, with vanishingly small activation energies and large sticking coefficients. However, for more complicated molecules, such as saturated hydrocarbons, chemisorption is often a slow process which involves thermal …
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